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【原创】elk中的状态方程拟合工具eos
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目前相当好的拟合工具。使用方法可以看下里面的说明。 －－－－－－－－－－－－－－－－－－－－－－－－－－－－－ +---------------------------+ | EOS Version 1.4.0 | +---------------------------+ Equation of state (EOS) program for fitting energy-volume data. The following variables are set in the file eos.in: cname : name of crystal up to 256 characters natoms : number of atoms in unit cell etype : equation of state type (see below) vplt1, vplt2, nvplt : volume interval over which to plot energy, pressure etc. as well as the number of points in the plot nevpt : number of energy-volume points to be inputted vpt(i) ept(i) : energy-volume points (atomic units) Note that the input units are atomic - Bohr and Hartree (NOT Rydbergs). The equations of state currently implemented are: 1. Universal EOS (Vinet P et al., J. Phys.: Condens. Matter 1, p1941 (1989)) 2. Murnaghan EOS (Murnaghan F D, Am. J. Math. 49, p235 (1937)) 3. Birch-Murnaghan 3rd-order EOS (Birch F, Phys. Rev. 71, p809 (1947)) 4. Birch-Murnaghan 4th-order EOS 5. Natural strain 3rd-order EOS (Poirier J-P and Tarantola A, Phys. Earth Planet Int. 109, p1 (1998)) 6. Natural strain 4th-order EOS 7. Cubic polynomial in (V-V0) -------------------------------------------------------------------------------- J. K. Dewhurst August 2005 http://d.namipan.com/d/4822647a13c38712c26286e291d0cdb12e7987b8fa430400 10楼有gfortran编译的可执行文件和源码。elk虽然是GPL的，大家使用时还是注意下版权问题。 [ Last edited by 锐利的碎片 on 2010-5-21 at 13:10 ] |
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